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ChemSpider 2D Image | Pyrazole-1-methanol | C4H6N2O

Pyrazole-1-methanol

  • Molecular FormulaC4H6N2O
  • Average mass98.103 Da
  • Monoisotopic mass98.048012 Da
  • ChemSpider ID211744

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1120-82-7 [RN]
1H-Pyrazol-1-ylmethanol [ACD/IUPAC Name]
1H-Pyrazol-1-ylmethanol [German] [ACD/IUPAC Name]
1H-Pyrazol-1-ylméthanol [French] [ACD/IUPAC Name]
1H-Pyrazole-1-methanol [ACD/Index Name]
Pyrazol-1-yl-methanol
Pyrazole-1-methanol
(1H-Pyrazol-1-yl)methanol
(1S,2R,3S,5R)-3-(Benzyloxy)-2-((benzyloxy)methyl)-6-oxabicyclo[3.1.0]hexane
[1120-82-7] [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC50562 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 214.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 83.2±22.6 °C
Index of Refraction: 1.565
Molar Refractivity: 26.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.16
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.16
Polar Surface Area: 38 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 80.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.078  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.177e+005
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.625E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -6.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8596
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8356  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6555
   Biowin6 (MITI Non-Linear Model):   0.8157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7085
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.33 Pa (0.07 mm Hg)
  Log Koa (Koawin est  ): 6.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-007 
       Octanol/air (Koa) model:  1.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-005 
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  8.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4090 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+005  hours   (8390 days)
    Half-Life from Model Lake : 2.197E+006  hours   (9.153E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0627          6.51         1000       
   Water     39.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 553 hr

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